5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile

C49H27N7 — CID 126735057

IUPAC5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C49H27N7/c50-28-31-9-7-11-33(23-31)42-27-43(54-49(53-42)35-12-8-10-32(24-35)29-51)34-19-21-44(36(25-34)30-52)56-47-18-6-3-15-40(47)41-26-37(20-22-48(41)56)55-45-16-4-1-13-38(45)39-14-2-5-17-46(39)55/h1-27H
InChIKeyPRVWOHLPQMBRPP-UHFFFAOYSA-N
MW713.80 g/mol
LogP11.29
Rot. Bonds5

About 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile

5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile (PubChem CID 126735057) has the molecular formula C49H27N7 and a molecular weight of 713.80 g/mol. Its IUPAC name is 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
PubChem CID126735057
Molecular FormulaC49H27N7
Molecular Weight713.80 g/mol
Exact Mass713.23
IUPAC Name5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1
InChIInChI=1S/C49H27N7/c50-28-31-9-7-11-33(23-31)42-27-43(54-49(53-42)35-12-8-10-32(24-35)29-51)34-19-21-44(36(25-34)30-52)56-47-18-6-3-15-40(47)41-26-37(20-22-48(41)56)55-45-16-4-1-13-38(45)39-14-2-5-17-46(39)55/h1-27H
InChIKeyPRVWOHLPQMBRPP-UHFFFAOYSA-N
XLogP11.29
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 126734991
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile
CID 126734778
5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126734715
2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126734714
9-[9-[4-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 126734596
2-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-5-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 126734406
2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 126734981
2-[4-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 126734883
2-[3-[3-[9-[9-[4-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2,6-dicyanophenyl]-6-carbazol-9-ylcarbazol-3-yl]carbazol-3-yl]carbazol-9-yl]-6-carbazol-9-ylcarbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734620
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
3-[4,6-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]benzonitrile
CID 118259301

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile (CID 126735057) is 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c(C#N)c3)nc(-c3cccc(C#N)c3)n2)c1.
What is the InChIKey of 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile?
The InChIKey is PRVWOHLPQMBRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N7/c50-28-31-9-7-11-33(23-31)42-27-43(54-49(53-42)35-12-8-10-32(24-35)29-51)34-19-21-44(36(25-34)30-52)56-47-18-6-3-15-40(47)41-26-37(20-22-48(41)56)55-45-16-4-1-13-38(45)39-14-2-5-17-46(39)55/h1-27H.
What are the key properties of 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile?
5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile has a molecular weight of 713.80 g/mol, XLogP of 11.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(3-cyanophenyl)pyrimidin-4-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 126735057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).